2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1H-1,3-benzodiazole

• ChemBase ID: 708605
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1([nH]c2c(n1)cccc2C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H16N2O2/c1-11-4-2-5-13-16(11)19-17(18-13)12-6-7-14-15(10-12)21-9-3-8-20-14/h2,4-7,10H,3,8-9H2,1H3,(H,18,19)
• InChIKey: HVXLWDQSPFSUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-3H-1,3-benzodiazole
• Synonyms: 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.866335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9795504
• LogD (pH = 7.4): 3.3623939
• Log P: 3.3707879
• Molar Refractivity: 90.9341 cm^3
• Polarizability: 32.85508 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -4.93
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1